ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate

C13H15ClO4 — CID 117108928

IUPACethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(C)c(O)c(Cl)c1C
InChIInChI=1S/C13H15ClO4/c1-5-18-13(17)12(16)9-6(2)7(3)11(15)10(14)8(9)4/h15H,5H2,1-4H3
InChIKeyVRPJUEGKJLBQHK-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.72
Rot. Bonds3

About ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate

ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate (PubChem CID 117108928) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate
PubChem CID117108928
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Nameethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(C)c(O)c(Cl)c1C
InChIInChI=1S/C13H15ClO4/c1-5-18-13(17)12(16)9-6(2)7(3)11(15)10(14)8(9)4/h15H,5H2,1-4H3
InChIKeyVRPJUEGKJLBQHK-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
CID 82552654
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate
CID 142050209
ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
CID 117108982
ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
CID 117400263
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117484703
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate (CID 117108928) is ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)c(C)c(O)c(Cl)c1C.
What is the InChIKey of ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate?
The InChIKey is VRPJUEGKJLBQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-5-18-13(17)12(16)9-6(2)7(3)11(15)10(14)8(9)4/h15H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate?
ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate has a molecular weight of 270.71 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 117108928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).